(6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate

C16H14FN3O2 — CID 139547786

IUPAC(6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate
SMILESCC(C)c1ccc(CC(=O)Oc2ccc(C#N)nn2)cc1F
InChIInChI=1S/C16H14FN3O2/c1-10(2)13-5-3-11(7-14(13)17)8-16(21)22-15-6-4-12(9-18)19-20-15/h3-7,10H,8H2,1-2H3
InChIKeyVGULVZIINPGTDT-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.76
Rot. Bonds4

About (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate

(6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate (PubChem CID 139547786) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate.

Molecular Properties

Compound Name(6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate
PubChem CID139547786
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name(6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate
SMILESCC(C)c1ccc(CC(=O)Oc2ccc(C#N)nn2)cc1F
InChIInChI=1S/C16H14FN3O2/c1-10(2)13-5-3-11(7-14(13)17)8-16(21)22-15-6-4-12(9-18)19-20-15/h3-7,10H,8H2,1-2H3
InChIKeyVGULVZIINPGTDT-UHFFFAOYSA-N
XLogP2.76
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate?
The IUPAC name of (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate (CID 139547786) is (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate.
What is the SMILES notation for (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate?
The canonical SMILES for (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate is CC(C)c1ccc(CC(=O)Oc2ccc(C#N)nn2)cc1F.
What is the InChIKey of (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate?
The InChIKey is VGULVZIINPGTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-10(2)13-5-3-11(7-14(13)17)8-16(21)22-15-6-4-12(9-18)19-20-15/h3-7,10H,8H2,1-2H3.
What are the key properties of (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate?
(6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate has a molecular weight of 299.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanopyridazin-3-yl) 2-(3-fluoro-4-propan-2-ylphenyl)acetate is sourced from PubChem (CID 139547786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).